LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.56201 3.56201 3.56201 Created orthogonal box = (0 -47.2589 0) to (28.9379 47.2589 8.7251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.26143 5.36993 5.81673 Created 1067 atoms create_atoms CPU = 0.000514984 secs 1067 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.26143 5.36993 5.81673 Created 1067 atoms create_atoms CPU = 0.000421047 secs 1067 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 9 27 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 70 atoms, new total = 2064 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8996.1508 0 -8996.1508 -8756.8534 83 0 -9068.3216 0 -9068.3216 -23314.335 Loop time of 0.800347 on 1 procs for 83 steps with 2064 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8996.15077727 -9068.31275805 -9068.32159571 Force two-norm initial, final = 17.2411 0.378836 Force max component initial, final = 2.84798 0.0616864 Final line search alpha, max atom move = 1 0.0616864 Iterations, force evaluations = 83 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77331 | 0.77331 | 0.77331 | 0.0 | 96.62 Neigh | 0.014422 | 0.014422 | 0.014422 | 0.0 | 1.80 Comm | 0.0062349 | 0.0062349 | 0.0062349 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00638 | | | 0.80 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284616 ave 284616 max 284616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284616 Ave neighs/atom = 137.895 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.569 | 5.569 | 5.569 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -9068.3216 0 -9068.3216 -23314.335 23864.436 98 0 -9072.2631 0 -9072.2631 -123.53094 23495.322 Loop time of 0.112686 on 1 procs for 15 steps with 2064 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9068.32159571 -9072.26301568 -9072.26313107 Force two-norm initial, final = 575.122 0.563738 Force max component initial, final = 506.49 0.0808624 Final line search alpha, max atom move = 0.000300404 2.42913e-05 Iterations, force evaluations = 15 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10835 | 0.10835 | 0.10835 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003571 | | | 3.17 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282914 ave 282914 max 282914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282914 Ave neighs/atom = 137.071 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.707 | 5.707 | 5.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9072.2631 0 -9072.2631 -123.53094 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283152 ave 283152 max 283152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283152 Ave neighs/atom = 137.186 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.707 | 5.707 | 5.707 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -9072.2631 -9072.2631 28.54532 94.517866 8.7082841 -123.53094 -123.53094 1.4515345 -370.87646 -1.1679033 2.4175623 550.89159 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141576 ave 141576 max 141576 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283152 ave 283152 max 283152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283152 Ave neighs/atom = 137.186 Neighbor list builds = 0 Dangerous builds = 0 2064 -9072.26313106964 eV 2.41756227894163 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01